3-methyl-N-(3-methylsulfanylcyclohexyl)-5-nitroimidazol-4-amine

C11H18N4O2S — CID 113237753

IUPAC3-methyl-N-(3-methylsulfanylcyclohexyl)-5-nitroimidazol-4-amine
SMILESCSC1CCCC(Nc2c([N+](=O)[O-])ncn2C)C1
InChIInChI=1S/C11H18N4O2S/c1-14-7-12-10(15(16)17)11(14)13-8-4-3-5-9(6-8)18-2/h7-9,13H,3-6H2,1-2H3
InChIKeyIYGIINMBKGRDEG-UHFFFAOYSA-N
MW270.36 g/mol
LogP2.41
Rot. Bonds4

About 3-methyl-N-(3-methylsulfanylcyclohexyl)-5-nitroimidazol-4-amine

3-methyl-N-(3-methylsulfanylcyclohexyl)-5-nitroimidazol-4-amine (PubChem CID 113237753) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is 3-methyl-N-(3-methylsulfanylcyclohexyl)-5-nitroimidazol-4-amine.

Molecular Properties

Compound Name3-methyl-N-(3-methylsulfanylcyclohexyl)-5-nitroimidazol-4-amine
PubChem CID113237753
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Name3-methyl-N-(3-methylsulfanylcyclohexyl)-5-nitroimidazol-4-amine
SMILESCSC1CCCC(Nc2c([N+](=O)[O-])ncn2C)C1
InChIInChI=1S/C11H18N4O2S/c1-14-7-12-10(15(16)17)11(14)13-8-4-3-5-9(6-8)18-2/h7-9,13H,3-6H2,1-2H3
InChIKeyIYGIINMBKGRDEG-UHFFFAOYSA-N
XLogP2.41
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(azetidin-3-yl)-3-methyl-5-nitroimidazol-4-amine
CID 66185866
N-(3-methyl-5-nitroimidazol-4-yl)-1-propan-2-ylpiperidin-4-amine
CID 18095502
3-methyl-N-(2-methylcyclopentyl)-5-nitroimidazol-4-amine
CID 63281307
N-(3-methyl-5-nitroimidazol-4-yl)-1-propylpiperidin-4-amine
CID 18095690
2-methyl-1-[4-[(3-methyl-5-nitroimidazol-4-yl)amino]piperidin-1-yl]propan-1-one
CID 34000782
N-(3-methylsulfanylcyclohexyl)-2-nitroaniline
CID 113237756
2,6-difluoro-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline
CID 103828636
2,2-dimethyl-3-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclobutan-1-ol
CID 114630052
6-methoxy-N-(3-methylsulfanylcyclohexyl)-3-nitropyridin-2-amine
CID 103739215
2-cyclohexyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid
CID 61016160
1-methyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid
CID 83214229
2-bromo-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline
CID 103703273

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-methylsulfanylcyclohexyl)-5-nitroimidazol-4-amine?
The IUPAC name of 3-methyl-N-(3-methylsulfanylcyclohexyl)-5-nitroimidazol-4-amine (CID 113237753) is 3-methyl-N-(3-methylsulfanylcyclohexyl)-5-nitroimidazol-4-amine.
What is the SMILES notation for 3-methyl-N-(3-methylsulfanylcyclohexyl)-5-nitroimidazol-4-amine?
The canonical SMILES for 3-methyl-N-(3-methylsulfanylcyclohexyl)-5-nitroimidazol-4-amine is CSC1CCCC(Nc2c([N+](=O)[O-])ncn2C)C1.
What is the InChIKey of 3-methyl-N-(3-methylsulfanylcyclohexyl)-5-nitroimidazol-4-amine?
The InChIKey is IYGIINMBKGRDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-14-7-12-10(15(16)17)11(14)13-8-4-3-5-9(6-8)18-2/h7-9,13H,3-6H2,1-2H3.
What are the key properties of 3-methyl-N-(3-methylsulfanylcyclohexyl)-5-nitroimidazol-4-amine?
3-methyl-N-(3-methylsulfanylcyclohexyl)-5-nitroimidazol-4-amine has a molecular weight of 270.36 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-methylsulfanylcyclohexyl)-5-nitroimidazol-4-amine is sourced from PubChem (CID 113237753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).